4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 648415
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: n1c(N2CC(C(=O)c3c(ccc(c3)F)F)CCC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCCC(C1)C(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C19H22F2N4O2/c1-11(2)27-17-9-16(23-19(22)24-17)25-7-3-4-12(10-25)18(26)14-8-13(20)5-6-15(14)21/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H2,22,23,24)
• InChIKey: WEJBGJWJYNPYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-6-isopropoxypyrimidin-2-amine
• 别名: [1-(2-amino-6-isopropoxypyrimidin-4-yl)piperidin-3-yl](2,5-difluorophenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.166329
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7027936
• LogD (pH = 7.4): 3.9412541
• Log P: 4.0809274
• 摩尔折射率: 100.5327 cm^3
• 极化性: 36.413635 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.97
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5